USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -174:sc= -0.142 (180deg=-0.199) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -62:sc= 0.259 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.512 -7.437 1.768 1.00 3.25 N ATOM 2 CA ARG A 1 5.093 -6.769 0.610 1.00 74.21 C ATOM 3 C ARG A 1 5.419 -7.774 -0.490 1.00 41.41 C ATOM 4 O ARG A 1 5.751 -7.394 -1.613 1.00 14.30 O ATOM 5 CB ARG A 1 6.358 -6.010 1.015 1.00 24.25 C ATOM 6 CG ARG A 1 6.262 -4.508 0.803 1.00 33.23 C ATOM 7 CD ARG A 1 7.611 -3.832 0.987 1.00 45.24 C ATOM 8 NE ARG A 1 7.884 -3.527 2.390 1.00 22.42 N ATOM 9 CZ ARG A 1 7.385 -2.472 3.022 1.00 4.12 C ATOM 10 NH1 ARG A 1 6.592 -1.624 2.381 1.00 14.31 N ATOM 11 NH2 ARG A 1 7.678 -2.262 4.299 1.00 41.41 N ATOM 0 H1 ARG A 1 4.205 -6.725 2.461 1.00 3.25 H new ATOM 0 H2 ARG A 1 3.693 -8.003 1.467 1.00 3.25 H new ATOM 0 H3 ARG A 1 5.223 -8.060 2.202 1.00 3.25 H new ATOM 0 HA ARG A 1 4.360 -6.060 0.224 1.00 74.21 H new ATOM 0 HB2 ARG A 1 6.569 -6.207 2.066 1.00 24.25 H new ATOM 0 HB3 ARG A 1 7.202 -6.396 0.443 1.00 24.25 H new ATOM 0 HG2 ARG A 1 5.886 -4.304 -0.199 1.00 33.23 H new ATOM 0 HG3 ARG A 1 5.543 -4.086 1.505 1.00 33.23 H new ATOM 0 HD2 ARG A 1 8.397 -4.479 0.597 1.00 45.24 H new ATOM 0 HD3 ARG A 1 7.638 -2.911 0.404 1.00 45.24 H new ATOM 0 HE ARG A 1 8.491 -4.159 2.912 1.00 22.42 H new ATOM 0 HH11 ARG A 1 6.364 -1.782 1.399 1.00 14.31 H new ATOM 0 HH12 ARG A 1 6.210 -0.814 2.870 1.00 14.31 H new ATOM 0 HH21 ARG A 1 8.287 -2.912 4.796 1.00 41.41 H new ATOM 0 HH22 ARG A 1 7.294 -1.451 4.784 1.00 41.41 H new ATOM 25 N MET A 2 5.324 -9.058 -0.159 1.00 31.30 N ATOM 26 CA MET A 2 5.608 -10.118 -1.120 1.00 3.14 C ATOM 27 C MET A 2 4.608 -10.090 -2.272 1.00 32.23 C ATOM 28 O MET A 2 4.824 -10.718 -3.309 1.00 74.43 O ATOM 29 CB MET A 2 5.573 -11.483 -0.431 1.00 3.41 C ATOM 30 CG MET A 2 6.478 -11.573 0.787 1.00 55.14 C ATOM 31 SD MET A 2 6.274 -13.119 1.692 1.00 11.11 S ATOM 32 CE MET A 2 6.499 -12.557 3.378 1.00 21.10 C ATOM 0 H MET A 2 5.053 -9.389 0.767 1.00 31.30 H new ATOM 0 HA MET A 2 6.606 -9.949 -1.525 1.00 3.14 H new ATOM 0 HB2 MET A 2 4.549 -11.702 -0.129 1.00 3.41 H new ATOM 0 HB3 MET A 2 5.865 -12.250 -1.148 1.00 3.41 H new ATOM 0 HG2 MET A 2 7.517 -11.476 0.471 1.00 55.14 H new ATOM 0 HG3 MET A 2 6.268 -10.736 1.453 1.00 55.14 H new ATOM 0 HE1 MET A 2 6.401 -13.402 4.059 1.00 21.10 H new ATOM 0 HE2 MET A 2 7.490 -12.117 3.486 1.00 21.10 H new ATOM 0 HE3 MET A 2 5.742 -11.810 3.616 1.00 21.10 H new ATOM 42 N LEU A 3 3.515 -9.359 -2.083 1.00 22.31 N ATOM 43 CA LEU A 3 2.482 -9.251 -3.106 1.00 71.35 C ATOM 44 C LEU A 3 2.600 -7.931 -3.862 1.00 74.20 C ATOM 45 O LEU A 3 1.952 -7.732 -4.890 1.00 2.13 O ATOM 46 CB LEU A 3 1.094 -9.366 -2.473 1.00 44.15 C ATOM 47 CG LEU A 3 0.751 -10.719 -1.850 1.00 5.43 C ATOM 48 CD1 LEU A 3 0.357 -10.551 -0.390 1.00 2.01 C ATOM 49 CD2 LEU A 3 -0.367 -11.397 -2.630 1.00 15.10 C ATOM 0 H LEU A 3 3.322 -8.833 -1.231 1.00 22.31 H new ATOM 0 HA LEU A 3 2.621 -10.068 -3.814 1.00 71.35 H new ATOM 0 HB2 LEU A 3 1.003 -8.600 -1.703 1.00 44.15 H new ATOM 0 HB3 LEU A 3 0.349 -9.140 -3.236 1.00 44.15 H new ATOM 0 HG LEU A 3 1.637 -11.353 -1.896 1.00 5.43 H new ATOM 0 HD11 LEU A 3 0.116 -11.525 0.036 1.00 2.01 H new ATOM 0 HD12 LEU A 3 1.186 -10.108 0.162 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -0.514 -9.899 -0.321 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -0.598 -12.359 -2.173 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -1.255 -10.766 -2.616 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -0.049 -11.553 -3.661 1.00 15.10 H new ATOM 61 N LEU A 4 3.433 -7.034 -3.347 1.00 4.24 N ATOM 62 CA LEU A 4 3.640 -5.733 -3.974 1.00 14.15 C ATOM 63 C LEU A 4 4.911 -5.731 -4.818 1.00 1.42 C ATOM 64 O LEU A 4 5.036 -4.959 -5.770 1.00 3.24 O ATOM 65 CB LEU A 4 3.719 -4.638 -2.910 1.00 30.54 C ATOM 66 CG LEU A 4 2.728 -4.755 -1.751 1.00 62.44 C ATOM 67 CD1 LEU A 4 2.885 -3.585 -0.794 1.00 50.14 C ATOM 68 CD2 LEU A 4 1.301 -4.830 -2.275 1.00 3.25 C ATOM 0 H LEU A 4 3.976 -7.183 -2.497 1.00 4.24 H new ATOM 0 HA LEU A 4 2.791 -5.534 -4.628 1.00 14.15 H new ATOM 0 HB2 LEU A 4 4.729 -4.631 -2.499 1.00 30.54 H new ATOM 0 HB3 LEU A 4 3.566 -3.675 -3.397 1.00 30.54 H new ATOM 0 HG LEU A 4 2.943 -5.674 -1.206 1.00 62.44 H new ATOM 0 HD11 LEU A 4 2.172 -3.686 0.024 1.00 50.14 H new ATOM 0 HD12 LEU A 4 3.898 -3.577 -0.393 1.00 50.14 H new ATOM 0 HD13 LEU A 4 2.698 -2.652 -1.326 1.00 50.14 H new ATOM 0 HD21 LEU A 4 0.609 -4.913 -1.437 1.00 3.25 H new ATOM 0 HD22 LEU A 4 1.075 -3.928 -2.844 1.00 3.25 H new ATOM 0 HD23 LEU A 4 1.196 -5.702 -2.920 1.00 3.25 H new ATOM 80 N THR A 5 5.851 -6.601 -4.464 1.00 72.32 N ATOM 81 CA THR A 5 7.113 -6.700 -5.188 1.00 1.25 C ATOM 82 C THR A 5 6.895 -7.238 -6.598 1.00 31.42 C ATOM 83 O THR A 5 7.217 -6.587 -7.593 1.00 23.20 O ATOM 84 CB THR A 5 8.113 -7.611 -4.452 1.00 75.33 C ATOM 85 OG1 THR A 5 7.473 -8.241 -3.337 1.00 23.11 O ATOM 86 CG2 THR A 5 9.315 -6.813 -3.969 1.00 41.43 C ATOM 0 H THR A 5 5.763 -7.248 -3.680 1.00 72.32 H new ATOM 0 HA THR A 5 7.526 -5.693 -5.245 1.00 1.25 H new ATOM 0 HB THR A 5 8.459 -8.374 -5.150 1.00 75.33 H new ATOM 0 HG1 THR A 5 7.175 -7.557 -2.702 1.00 23.11 H new ATOM 0 HG21 THR A 5 10.008 -7.476 -3.452 1.00 41.43 H new ATOM 0 HG22 THR A 5 9.817 -6.358 -4.823 1.00 41.43 H new ATOM 0 HG23 THR A 5 8.982 -6.032 -3.285 1.00 41.43 H new ATOM 94 N PRO A 6 6.337 -8.455 -6.688 1.00 1.53 N ATOM 95 CA PRO A 6 6.064 -9.106 -7.973 1.00 21.21 C ATOM 96 C PRO A 6 4.937 -8.425 -8.741 1.00 64.41 C ATOM 97 O PRO A 6 4.827 -8.567 -9.960 1.00 40.14 O ATOM 98 CB PRO A 6 5.655 -10.526 -7.570 1.00 35.44 C ATOM 99 CG PRO A 6 5.131 -10.390 -6.183 1.00 64.23 C ATOM 100 CD PRO A 6 5.930 -9.287 -5.545 1.00 52.34 C ATOM 0 HA PRO A 6 6.925 -9.068 -8.640 1.00 21.21 H new ATOM 0 HB2 PRO A 6 4.896 -10.925 -8.243 1.00 35.44 H new ATOM 0 HB3 PRO A 6 6.504 -11.208 -7.607 1.00 35.44 H new ATOM 0 HG2 PRO A 6 4.068 -10.149 -6.189 1.00 64.23 H new ATOM 0 HG3 PRO A 6 5.243 -11.323 -5.630 1.00 64.23 H new ATOM 0 HD2 PRO A 6 5.334 -8.722 -4.829 1.00 52.34 H new ATOM 0 HD3 PRO A 6 6.793 -9.677 -5.004 1.00 52.34 H new ATOM 108 N LEU A 7 4.102 -7.683 -8.022 1.00 21.35 N ATOM 109 CA LEU A 7 2.983 -6.977 -8.636 1.00 72.14 C ATOM 110 C LEU A 7 3.412 -5.599 -9.128 1.00 45.14 C ATOM 111 O LEU A 7 2.728 -4.978 -9.941 1.00 51.41 O ATOM 112 CB LEU A 7 1.832 -6.840 -7.638 1.00 50.45 C ATOM 113 CG LEU A 7 0.561 -6.170 -8.166 1.00 14.24 C ATOM 114 CD1 LEU A 7 -0.672 -6.934 -7.714 1.00 34.12 C ATOM 115 CD2 LEU A 7 0.493 -4.721 -7.706 1.00 4.22 C ATOM 0 H LEU A 7 4.179 -7.555 -7.013 1.00 21.35 H new ATOM 0 HA LEU A 7 2.645 -7.559 -9.494 1.00 72.14 H new ATOM 0 HB2 LEU A 7 1.571 -7.835 -7.276 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.188 -6.272 -6.779 1.00 50.45 H new ATOM 0 HG LEU A 7 0.591 -6.183 -9.256 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -1.566 -6.443 -8.099 1.00 34.12 H new ATOM 0 HD12 LEU A 7 -0.627 -7.955 -8.094 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -0.709 -6.953 -6.625 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.417 -4.260 -8.090 1.00 4.22 H new ATOM 0 HD22 LEU A 7 0.486 -4.685 -6.617 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.361 -4.179 -8.081 1.00 4.22 H new ATOM 127 N ALA A 8 4.550 -5.126 -8.630 1.00 64.32 N ATOM 128 CA ALA A 8 5.072 -3.823 -9.021 1.00 74.44 C ATOM 129 C ALA A 8 5.964 -3.936 -10.254 1.00 12.33 C ATOM 130 O ALA A 8 6.713 -3.015 -10.577 1.00 64.31 O ATOM 131 CB ALA A 8 5.840 -3.194 -7.868 1.00 52.52 C ATOM 0 H ALA A 8 5.128 -5.626 -7.955 1.00 64.32 H new ATOM 0 HA ALA A 8 4.227 -3.182 -9.273 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.224 -2.221 -8.175 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.175 -3.069 -7.013 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.672 -3.841 -7.589 1.00 52.52 H new ATOM 137 N LYS A 9 5.877 -5.072 -10.937 1.00 54.43 N ATOM 138 CA LYS A 9 6.675 -5.307 -12.134 1.00 4.02 C ATOM 139 C LYS A 9 5.887 -6.110 -13.164 1.00 20.15 C ATOM 140 O LYS A 9 6.457 -6.642 -14.118 1.00 15.54 O ATOM 141 CB LYS A 9 7.966 -6.046 -11.775 1.00 2.30 C ATOM 142 CG LYS A 9 7.747 -7.497 -11.381 1.00 2.15 C ATOM 143 CD LYS A 9 8.993 -8.099 -10.755 1.00 3.21 C ATOM 144 CE LYS A 9 9.994 -8.538 -11.813 1.00 31.04 C ATOM 145 NZ LYS A 9 11.155 -9.254 -11.216 1.00 51.11 N ATOM 0 H LYS A 9 5.262 -5.845 -10.682 1.00 54.43 H new ATOM 0 HA LYS A 9 6.926 -4.339 -12.568 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.645 -6.008 -12.627 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.456 -5.525 -10.953 1.00 2.30 H new ATOM 0 HG2 LYS A 9 6.917 -7.563 -10.677 1.00 2.15 H new ATOM 0 HG3 LYS A 9 7.465 -8.075 -12.261 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.458 -7.368 -10.094 1.00 3.21 H new ATOM 0 HD3 LYS A 9 8.715 -8.954 -10.139 1.00 3.21 H new ATOM 0 HE2 LYS A 9 9.498 -9.188 -12.534 1.00 31.04 H new ATOM 0 HE3 LYS A 9 10.349 -7.665 -12.361 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 11.814 -9.536 -11.970 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 11.644 -8.626 -10.547 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 10.820 -10.101 -10.714 1.00 51.11 H new ATOM 159 N ILE A 10 4.576 -6.193 -12.967 1.00 15.11 N ATOM 160 CA ILE A 10 3.711 -6.928 -13.880 1.00 22.21 C ATOM 161 C ILE A 10 2.701 -6.002 -14.548 1.00 11.20 C ATOM 162 O ILE A 10 2.189 -6.299 -15.627 1.00 24.21 O ATOM 163 CB ILE A 10 2.954 -8.056 -13.154 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.130 -7.484 -11.998 1.00 14.42 C ATOM 165 CG2 ILE A 10 3.929 -9.108 -12.646 1.00 53.45 C ATOM 166 CD1 ILE A 10 0.759 -7.000 -12.415 1.00 5.43 C ATOM 0 H ILE A 10 4.089 -5.760 -12.182 1.00 15.11 H new ATOM 0 HA ILE A 10 4.357 -7.366 -14.641 1.00 22.21 H new ATOM 0 HB ILE A 10 2.274 -8.531 -13.861 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.018 -8.248 -11.229 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.677 -6.656 -11.547 1.00 14.42 H new ATOM 0 HG21 ILE A 10 3.378 -9.898 -12.135 1.00 53.45 H new ATOM 0 HG22 ILE A 10 4.477 -9.533 -13.487 1.00 53.45 H new ATOM 0 HG23 ILE A 10 4.631 -8.648 -11.951 1.00 53.45 H new ATOM 0 HD11 ILE A 10 0.232 -6.608 -11.545 1.00 5.43 H new ATOM 0 HD12 ILE A 10 0.863 -6.213 -13.162 1.00 5.43 H new ATOM 0 HD13 ILE A 10 0.193 -7.830 -12.839 1.00 5.43 H new ATOM 178 N ILE A 11 2.421 -4.876 -13.899 1.00 45.23 N ATOM 179 CA ILE A 11 1.474 -3.904 -14.432 1.00 65.15 C ATOM 180 C ILE A 11 1.996 -3.278 -15.720 1.00 2.31 C ATOM 181 O ILE A 11 1.237 -2.684 -16.485 1.00 14.04 O ATOM 182 CB ILE A 11 1.183 -2.787 -13.413 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.352 -1.801 -13.355 1.00 72.33 C ATOM 184 CG2 ILE A 11 0.914 -3.380 -12.038 1.00 10.44 C ATOM 185 CD1 ILE A 11 3.630 -2.412 -12.823 1.00 14.32 C ATOM 0 H ILE A 11 2.836 -4.615 -13.005 1.00 45.23 H new ATOM 0 HA ILE A 11 0.551 -4.444 -14.642 1.00 65.15 H new ATOM 0 HB ILE A 11 0.293 -2.247 -13.734 1.00 11.33 H new ATOM 0 HG12 ILE A 11 2.535 -1.408 -14.355 1.00 72.33 H new ATOM 0 HG13 ILE A 11 2.073 -0.956 -12.726 1.00 72.33 H new ATOM 0 HG21 ILE A 11 0.710 -2.577 -11.329 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.052 -4.045 -12.091 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.787 -3.943 -11.707 1.00 10.44 H new ATOM 0 HD11 ILE A 11 4.416 -1.657 -12.810 1.00 14.32 H new ATOM 0 HD12 ILE A 11 3.463 -2.780 -11.811 1.00 14.32 H new ATOM 0 HD13 ILE A 11 3.932 -3.239 -13.465 1.00 14.32 H new ATOM 197 N ALA A 12 3.297 -3.416 -15.955 1.00 34.21 N ATOM 198 CA ALA A 12 3.919 -2.869 -17.153 1.00 21.10 C ATOM 199 C ALA A 12 4.530 -3.974 -18.009 1.00 61.51 C ATOM 200 O ALA A 12 4.723 -3.804 -19.214 1.00 63.12 O ATOM 201 CB ALA A 12 4.980 -1.845 -16.775 1.00 72.21 C ATOM 0 H ALA A 12 3.940 -3.902 -15.331 1.00 34.21 H new ATOM 0 HA ALA A 12 3.145 -2.376 -17.741 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.437 -1.444 -17.680 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.519 -1.034 -16.211 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.745 -2.323 -16.163 1.00 72.21 H new